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Mucolytic Drugs Ambroxol and Bromhexine: Transformation under Aqueous Chlorination Conditions.
Int J Mol Sci
May 2024
Laboratory of Environmental Analytical Chemistry, Core Facility Center "Arktika", M.V. Lomonosov Northern (Arctic) Federal University, Northern Dvina Emb. 17, 163002 Arkhangelsk, Russia.
Bromhexine and ambroxol are among the mucolytic drugs most widely used to treat acute and chronic respiratory diseases. Entering the municipal wastewater and undergoing transformations during disinfection with active chlorine, these compounds can produce nitrogen- and bromine-containing disinfection by-products (DBPs) that are dangerous for aquatic ecosystems. In the present study, primary and deep degradation products of ambroxol and bromhexine obtained in model aquatic chlorination experiments were studied via the combination of high-performance liquid and gas chromatography with high-resolution mass spectrometry.
View Article and Find Full Text PDFDiscovery of novel bromodomain-containing protein 4 (BRD4-BD1) inhibitors combined with 3d-QSAR, molecular docking and molecular dynamics in silico.
J Biomol Struct Dyn
February 2024
School of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing, China.
Bromine-containing domain protein 4 (BRD4) plays a crucial role in regulating transcription and genome stability. Selective inhibitors of BRD4-BD1 can specifically target specific bromine domains to affect cell proliferation, apoptosis, and differentiation. In this work, 43 selective benzoazepinone BRD4-BD1 inhibitors were studied using molecular simulations and three-dimensional quantitative conformation relationships (3D-QSAR).
View Article and Find Full Text PDFEffects of bromine-containing counterion salts in directing the structures of medium-sized silver nanoclusters.
Nanoscale
January 2024
Department of Chemistry and Centre for Atomic Engineering of Advanced Materials, Key Laboratory of Structure and Functional Regulation of Hybrid Materials of Ministry of Education, Institutes of Physical Science and Information Technology and Anhui Province Key Laboratory of Chemistry for Inorganic/Organic Hybrid Functionalized Materials, Anhui University, Hefei, Anhui 230601, China.
The preparation and structural determination of silver nanoclusters (especially the medium-sized Ag clusters) remain more challenging relative to those of their gold counterparts because of the comparative instability of the former. In this work, three medium-sized Ag clusters were controllably synthesized and structurally determined, namely, [Ag(S-Adm)BrH] (Ag for short), Ag(S-Adm)BrH (Ag for short), and [Ag(S-Adm)Br(NO)H] (Ag for short) nanoclusters. Specifically, the introduction of PPhBr gave rise to the generation of Ag and Ag nanoclusters with homologous compositions and configurations, while the TOABr salt selected Ag as the sole cluster product, whose geometric structure was completely different from those of Ag and Ag nanoclusters.
View Article and Find Full Text PDFDevelopment of tumor-targeting aza-vesamicol derivatives with high affinity for sigma receptors for cancer theranostics.
RSC Med Chem
August 2022
Institute for Frontier Science Initiative, Kanazawa University Kakuma-machi Kanazawa Ishikawa 920-1192 Japan
As sigma receptors are highly expressed on various cancer cells, radiolabeled sigma receptor ligands have been developed as imaging and therapeutic probes for cancer. Previously, we synthesized and evaluated a radioiodinated vesamicol derivative, 2-(4-[I](4-iodophenyl)piperidine)cyclohexanol ((+)-[I]IV), and a radioiodinated aza-vesamicol derivative, -2-(4-(3-[I](4-iodophenyl)propyl)piperazin-1-yl)cyclohexan-1-ol ([I]2), as sigma-1 receptor-targeting probes. In order to obtain sigma receptor-targeting probes with superior biodistribution characteristics, we firstly synthesized twelve bromine-containing aza-vesamicol derivatives and evaluated their affinity for sigma receptors.
View Article and Find Full Text PDFHigh-performance nontarget analysis of halogenated organic compounds in tap water, fly ash, soil and sediment using ultrahigh resolution mass spectrometry and scripting approaches based on Cl/Br-specific search algorithms.
Anal Chim Acta
April 2022
State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou, 510640, China.
Halogenated organic compounds (HOCs) are a huge group of pollutants, which have caused severe environmental pollution worldwide. This study developed a nontarget analysis method for characterization of known and unknown HOCs in tap water, fly ash, soil and sediment using Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) with aid of scripting data-processing approaches. The FT-ICR-MS was equipped with an electrospray ionization source operated in negative ion mode, and full scan at a mass resolution around 200,000 was applied.
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